data_52126 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52126 _Entry.Title ; 8mG4 r(CpG)3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-09-11 _Entry.Accession_date 2023-09-11 _Entry.Last_release_date 2023-09-12 _Entry.Original_release_date 2023-09-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Parker Nichols . J. . 0000-0003-1930-6408 52126 2 Jeffrey Krall . B. . 0000-0001-9179-0623 52126 3 Morkos Henen . A. . 0000-0003-4835-5583 52126 4 Robb Welty . . . . 52126 5 Andrea MacFadden . . . 0000-0002-5960-6109 52126 6 Quentin Vicens . . . 0000-0003-3751-530X 52126 7 Beat Vogeli . . . 0000-0003-1176-3137 52126 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Colorado School of Medicine' . 52126 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 52126 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 78 52126 '1H chemical shifts' 90 52126 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2024-01-11 2023-09-11 update BMRB 'update entry citation' 52126 1 . . 2023-12-27 2023-09-11 original author 'original release' 52126 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52121 '(CpG) constructs' 52126 BMRB 52122 'd(5mCpG)3 constructs' 52126 BMRB 52123 'r(CpG)3 constructs' 52126 BMRB 52124 'r(CpG)6 constructs' 52126 BMRB 52125 '8mG4 d(CpG)3 constructs' 52126 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52126 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38131335 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Z-Form Adoption of Nucleic Acid is a Multi-Step Process Which Proceeds through a Melted Intermediate ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 146 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 677 _Citation.Page_last 694 _Citation.Year 2024 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Parker Nichols . J. . . 52126 1 2 Jeffrey Krall . B. . . 52126 1 3 Morkos Henen . A. . . 52126 1 4 Robb Welty . . . . 52126 1 5 Andrea MacFadden . . . . 52126 1 6 Quentin Vicens . . . . 52126 1 7 Beat Vogeli . . . . 52126 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52126 _Assembly.ID 1 _Assembly.Name '8mG4 r(CpG)3' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 '8mG4 r(CpG)3' 1 $entity_1 . . yes native no no . . . 52126 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52126 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CGCXCG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 6 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'X = 8-methylguanosine; it is the RNA version of the non-standard residue 8MG.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . C . 52126 1 2 . G . 52126 1 3 . C . 52126 1 4 . X . 52126 1 5 . C . 52126 1 6 . G . 52126 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . C 1 1 52126 1 . G 2 2 52126 1 . C 3 3 52126 1 . X 4 4 52126 1 . C 5 5 52126 1 . G 6 6 52126 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52126 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 52126 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52126 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 52126 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID 52126 _Chem_comp.ID 1 _Chem_comp.Provenance . _Chem_comp.Name 8-methylguanine _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C11H15N5O4 _Chem_comp.Formula_weight 281.27 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52126 _Sample.ID 1 _Sample.Name '8mG4 r(CpG)3' _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM potassium phosphate (pH 6.4), 25 mM NaCl, 0.5 mM EDTA' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '8mG4 r(CpG)3' 'natural abundance' . . 1 $entity_1 . . 2.5 . . mM . . . . 52126 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52126 1 3 NaCl 'natural abundance' . . . . . . 25 . . mM . . . . 52126 1 4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 52126 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52126 _Sample_condition_list.ID 1 _Sample_condition_list.Name '8mG4 r(CpG)3' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.243 . M 52126 1 pH 6.4 . pH 52126 1 pressure 1 . atm 52126 1 temperature 298.15 . K 52126 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52126 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52126 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52126 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52126 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52126 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52126 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52126 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52126 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52126 1 2 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52126 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52126 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '8mG4 r(CpG)3' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.8 internal indirect . . . . . . 52126 1 H 1 water protons . . . . ppm 4.8 internal direct 1 . . . . . 52126 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52126 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'A-form chemical shifts for 8mG4 r(CpG)3' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 52126 1 2 '2D 1H-13C HSQC' . . . 52126 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52126 1 2 $software_2 . . 52126 1 3 $software_3 . . 52126 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 C H1' H 1 5.603 0.001 . 1 . . . . . 1 C H1' . 52126 1 2 . 1 . 1 1 1 C H2' H 1 4.353 0 . 1 . . . . . 1 C H2' . 52126 1 3 . 1 . 1 1 1 C H3' H 1 4.58 0.005 . 1 . . . . . 1 C H3' . 52126 1 4 . 1 . 1 1 1 C H4' H 1 4.366 0.002 . 1 . . . . . 1 C H4' . 52126 1 5 . 1 . 1 1 1 C H5 H 1 6.031 0.001 . 1 . . . . . 1 C H5 . 52126 1 6 . 1 . 1 1 1 C H5' H 1 4.063 0.003 . 1 . . . . . 1 C H5' . 52126 1 7 . 1 . 1 1 1 C H5'' H 1 3.96 0.003 . 1 . . . . . 1 C H5'' . 52126 1 8 . 1 . 1 1 1 C H6 H 1 8.083 0.001 . 1 . . . . . 1 C H6 . 52126 1 9 . 1 . 1 1 1 C C1' C 13 93.93 0 . 1 . . . . . 1 C C1' . 52126 1 10 . 1 . 1 1 1 C C2' C 13 75.667 0 . 1 . . . . . 1 C C2' . 52126 1 11 . 1 . 1 1 1 C C3' C 13 76.538 0 . 1 . . . . . 1 C C3' . 52126 1 12 . 1 . 1 1 1 C C4' C 13 84.425 0 . 1 . . . . . 1 C C4' . 52126 1 13 . 1 . 1 1 1 C C5 C 13 99.12 0 . 1 . . . . . 1 C C5 . 52126 1 14 . 1 . 1 1 1 C C5' C 13 62.069 0.005 . 1 . . . . . 1 C C5' . 52126 1 15 . 1 . 1 1 1 C C6 C 13 142.738 0 . 1 . . . . . 1 C C6 . 52126 1 16 . 1 . 1 2 2 G H1' H 1 5.896 0.001 . 1 . . . . . 2 G H1' . 52126 1 17 . 1 . 1 2 2 G H2' H 1 4.732 0 . 1 . . . . . 2 G H2' . 52126 1 18 . 1 . 1 2 2 G H3' H 1 4.661 0.005 . 1 . . . . . 2 G H3' . 52126 1 19 . 1 . 1 2 2 G H4' H 1 4.529 0.003 . 1 . . . . . 2 G H4' . 52126 1 20 . 1 . 1 2 2 G H5' H 1 4.517 0.001 . 1 . . . . . 2 G H5' . 52126 1 21 . 1 . 1 2 2 G H5'' H 1 4.195 0.001 . 1 . . . . . 2 G H5'' . 52126 1 22 . 1 . 1 2 2 G H8 H 1 7.752 0.002 . 1 . . . . . 2 G H8 . 52126 1 23 . 1 . 1 2 2 G C1' C 13 93.857 0 . 1 . . . . . 2 G C1' . 52126 1 24 . 1 . 1 2 2 G C2' C 13 75.305 0 . 1 . . . . . 2 G C2' . 52126 1 25 . 1 . 1 2 2 G C3' C 13 73.851 0 . 1 . . . . . 2 G C3' . 52126 1 26 . 1 . 1 2 2 G C4' C 13 82.216 0 . 1 . . . . . 2 G C4' . 52126 1 27 . 1 . 1 2 2 G C5' C 13 65.623 0.01 . 1 . . . . . 2 G C5' . 52126 1 28 . 1 . 1 2 2 G C8 C 13 136.177 0 . 1 . . . . . 2 G C8 . 52126 1 29 . 1 . 1 3 3 C H1' H 1 5.583 0.001 . 1 . . . . . 3 C H1' . 52126 1 30 . 1 . 1 3 3 C H2' H 1 4.598 0.003 . 1 . . . . . 3 C H2' . 52126 1 31 . 1 . 1 3 3 C H3' H 1 4.346 0 . 1 . . . . . 3 C H3' . 52126 1 32 . 1 . 1 3 3 C H4' H 1 4.485 0.002 . 1 . . . . . 3 C H4' . 52126 1 33 . 1 . 1 3 3 C H5 H 1 5.14 0.001 . 1 . . . . . 3 C H5 . 52126 1 34 . 1 . 1 3 3 C H5' H 1 4.346 0.008 . 1 . . . . . 3 C H5' . 52126 1 35 . 1 . 1 3 3 C H5'' H 1 3.848 0.006 . 1 . . . . . 3 C H5'' . 52126 1 36 . 1 . 1 3 3 C H6 H 1 7.667 0.002 . 1 . . . . . 3 C H6 . 52126 1 37 . 1 . 1 3 3 C C1' C 13 94.66 0 . 1 . . . . . 3 C C1' . 52126 1 38 . 1 . 1 3 3 C C2' C 13 73.717 0 . 1 . . . . . 3 C C2' . 52126 1 39 . 1 . 1 3 3 C C3' C 13 72.276 0 . 1 . . . . . 3 C C3' . 52126 1 40 . 1 . 1 3 3 C C4' C 13 82.66 0 . 1 . . . . . 3 C C4' . 52126 1 41 . 1 . 1 3 3 C C5 C 13 97.715 0 . 1 . . . . . 3 C C5 . 52126 1 42 . 1 . 1 3 3 C C5' C 13 67.498 0.045 . 1 . . . . . 3 C C5' . 52126 1 43 . 1 . 1 3 3 C C6 C 13 142.119 0 . 1 . . . . . 3 C C6 . 52126 1 44 . 1 . 1 4 4 X H1' H 1 5.708 0.001 . 1 . . . . . 4 X H1' . 52126 1 45 . 1 . 1 4 4 X H2' H 1 4.646 0.001 . 1 . . . . . 4 X H2' . 52126 1 46 . 1 . 1 4 4 X H3' H 1 4.603 0 . 1 . . . . . 4 X H3' . 52126 1 47 . 1 . 1 4 4 X H4' H 1 4.454 0.002 . 1 . . . . . 4 X H4' . 52126 1 48 . 1 . 1 4 4 X H5' H 1 4.266 0.004 . 1 . . . . . 4 X H5' . 52126 1 49 . 1 . 1 4 4 X H5'' H 1 4.15 0.001 . 1 . . . . . 4 X H5'' . 52126 1 50 . 1 . 1 4 4 X C1' C 13 89.638 0 . 1 . . . . . 4 X C1' . 52126 1 51 . 1 . 1 4 4 X C2' C 13 75.51 0 . 1 . . . . . 4 X C2' . 52126 1 52 . 1 . 1 4 4 X C3' C 13 72.741 0 . 1 . . . . . 4 X C3' . 52126 1 53 . 1 . 1 4 4 X C4' C 13 83.752 0 . 1 . . . . . 4 X C4' . 52126 1 54 . 1 . 1 4 4 X C5' C 13 67.294 0.003 . 1 . . . . . 4 X C5' . 52126 1 55 . 1 . 1 4 4 X C9 C 13 15.501 0 . 1 . . . . . 4 X C9 . 52126 1 56 . 1 . 1 4 4 X H9 H 1 2.575 0.003 . 1 . . . . . 4 X M9 . 52126 1 57 . 1 . 1 5 5 C H1' H 1 5.52 0.001 . 1 . . . . . 5 C H1' . 52126 1 58 . 1 . 1 5 5 C H2' H 1 4.58 0.004 . 1 . . . . . 5 C H2' . 52126 1 59 . 1 . 1 5 5 C H3' H 1 4.343 0 . 1 . . . . . 5 C H3' . 52126 1 60 . 1 . 1 5 5 C H4' H 1 4.372 0.001 . 1 . . . . . 5 C H4' . 52126 1 61 . 1 . 1 5 5 C H5 H 1 5.418 0.001 . 1 . . . . . 5 C H5 . 52126 1 62 . 1 . 1 5 5 C H5' H 1 4.562 0.005 . 1 . . . . . 5 C H5' . 52126 1 63 . 1 . 1 5 5 C H5'' H 1 4.092 0.002 . 1 . . . . . 5 C H5'' . 52126 1 64 . 1 . 1 5 5 C H6 H 1 7.462 0.002 . 1 . . . . . 5 C H6 . 52126 1 65 . 1 . 1 5 5 C C1' C 13 94.578 0 . 1 . . . . . 5 C C1' . 52126 1 66 . 1 . 1 5 5 C C2' C 13 73.693 0 . 1 . . . . . 5 C C2' . 52126 1 67 . 1 . 1 5 5 C C3' C 13 73.177 0 . 1 . . . . . 5 C C3' . 52126 1 68 . 1 . 1 5 5 C C4' C 13 82.014 0 . 1 . . . . . 5 C C4' . 52126 1 69 . 1 . 1 5 5 C C5 C 13 97.685 0 . 1 . . . . . 5 C C5 . 52126 1 70 . 1 . 1 5 5 C C5' C 13 64.418 0.002 . 1 . . . . . 5 C C5' . 52126 1 71 . 1 . 1 5 5 C C6 C 13 140.044 0 . 1 . . . . . 5 C C6 . 52126 1 72 . 1 . 1 6 6 G H1' H 1 5.875 0.003 . 1 . . . . . 6 G H1' . 52126 1 73 . 1 . 1 6 6 G H2' H 1 4.139 0.002 . 1 . . . . . 6 G H2' . 52126 1 74 . 1 . 1 6 6 G H3' H 1 4.318 0 . 1 . . . . . 6 G H3' . 52126 1 75 . 1 . 1 6 6 G H4' H 1 4.247 0 . 1 . . . . . 6 G H4' . 52126 1 76 . 1 . 1 6 6 G H5' H 1 4.451 0.001 . 1 . . . . . 6 G H5' . 52126 1 77 . 1 . 1 6 6 G H5'' H 1 4.068 0.001 . 1 . . . . . 6 G H5'' . 52126 1 78 . 1 . 1 6 6 G H8 H 1 7.588 0.001 . 1 . . . . . 6 G H8 . 52126 1 79 . 1 . 1 6 6 G C1' C 13 91.201 0 . 1 . . . . . 6 G C1' . 52126 1 80 . 1 . 1 6 6 G C2' C 13 77.936 0 . 1 . . . . . 6 G C2' . 52126 1 81 . 1 . 1 6 6 G C3' C 13 70.662 0 . 1 . . . . . 6 G C3' . 52126 1 82 . 1 . 1 6 6 G C4' C 13 84.152 0 . 1 . . . . . 6 G C4' . 52126 1 83 . 1 . 1 6 6 G C5' C 13 65.812 0.012 . 1 . . . . . 6 G C5' . 52126 1 84 . 1 . 1 6 6 G C8 C 13 137.246 0 . 1 . . . . . 6 G C8 . 52126 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 52126 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Z-form chemical shifts for 8mG4 r(CpG)3' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 52126 2 2 '2D 1H-13C HSQC' . . . 52126 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52126 2 2 $software_2 . . 52126 2 3 $software_3 . . 52126 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 C H1' H 1 5.87 0.001 . 1 . . . . . 1 C H1' . 52126 2 2 . 1 . 1 1 1 C H2' H 1 3.833 0.004 . 1 . . . . . 1 C H2' . 52126 2 3 . 1 . 1 1 1 C H3' H 1 4.381 0 . 1 . . . . . 1 C H3' . 52126 2 4 . 1 . 1 1 1 C H4' H 1 3.775 0.004 . 1 . . . . . 1 C H4' . 52126 2 5 . 1 . 1 1 1 C H5 H 1 5.839 0.001 . 1 . . . . . 1 C H5 . 52126 2 6 . 1 . 1 1 1 C H5' H 1 3.166 0.001 . 1 . . . . . 1 C H5' . 52126 2 7 . 1 . 1 1 1 C H5'' H 1 2.38 0.002 . 1 . . . . . 1 C H5'' . 52126 2 8 . 1 . 1 1 1 C H6 H 1 7.438 0.001 . 1 . . . . . 1 C H6 . 52126 2 9 . 1 . 1 1 1 C C1' C 13 88.807 0 . 1 . . . . . 1 C C1' . 52126 2 10 . 1 . 1 1 1 C C2' C 13 78.4 0 . 1 . . . . . 1 C C2' . 52126 2 11 . 1 . 1 1 1 C C3' C 13 79.253 0 . 1 . . . . . 1 C C3' . 52126 2 12 . 1 . 1 1 1 C C4' C 13 85.357 0 . 1 . . . . . 1 C C4' . 52126 2 13 . 1 . 1 1 1 C C5 C 13 99.723 0 . 1 . . . . . 1 C C5 . 52126 2 14 . 1 . 1 1 1 C C5' C 13 63.02 0.01 . 1 . . . . . 1 C C5' . 52126 2 15 . 1 . 1 1 1 C C6 C 13 142.404 0 . 1 . . . . . 1 C C6 . 52126 2 16 . 1 . 1 2 2 G H1' H 1 5.831 0 . 1 . . . . . 2 G H1' . 52126 2 17 . 1 . 1 2 2 G H2' H 1 4.587 0.006 . 1 . . . . . 2 G H2' . 52126 2 18 . 1 . 1 2 2 G H3' H 1 5.237 0.002 . 1 . . . . . 2 G H3' . 52126 2 19 . 1 . 1 2 2 G H4' H 1 4.315 0.001 . 1 . . . . . 2 G H4' . 52126 2 20 . 1 . 1 2 2 G H5' H 1 4.286 0 . 1 . . . . . 2 G H5' . 52126 2 21 . 1 . 1 2 2 G H5'' H 1 4.213 0.002 . 1 . . . . . 2 G H5'' . 52126 2 22 . 1 . 1 2 2 G H8 H 1 7.836 0.001 . 1 . . . . . 2 G H8 . 52126 2 23 . 1 . 1 2 2 G C1' C 13 92.892 0 . 1 . . . . . 2 G C1' . 52126 2 24 . 1 . 1 2 2 G C2' C 13 79.618 0 . 1 . . . . . 2 G C2' . 52126 2 25 . 1 . 1 2 2 G C3' C 13 76.019 0 . 1 . . . . . 2 G C3' . 52126 2 26 . 1 . 1 2 2 G C4' C 13 83.94 0 . 1 . . . . . 2 G C4' . 52126 2 27 . 1 . 1 2 2 G C5' C 13 68.675 0.003 . 1 . . . . . 2 G C5' . 52126 2 28 . 1 . 1 2 2 G C8 C 13 141.417 0 . 1 . . . . . 2 G C8 . 52126 2 29 . 1 . 1 3 3 C H1' H 1 5.902 0.002 . 1 . . . . . 3 C H1' . 52126 2 30 . 1 . 1 3 3 C H2' H 1 4.038 0.001 . 1 . . . . . 3 C H2' . 52126 2 31 . 1 . 1 3 3 C H3' H 1 4.576 0 . 1 . . . . . 3 C H3' . 52126 2 32 . 1 . 1 3 3 C H4' H 1 4.039 0.001 . 1 . . . . . 3 C H4' . 52126 2 33 . 1 . 1 3 3 C H5 H 1 5.229 0 . 1 . . . . . 3 C H5 . 52126 2 34 . 1 . 1 3 3 C H5' H 1 2.651 0.012 . 1 . . . . . 3 C H5' . 52126 2 35 . 1 . 1 3 3 C H5'' H 1 2.53 0.002 . 1 . . . . . 3 C H5'' . 52126 2 36 . 1 . 1 3 3 C H6 H 1 7.356 0.002 . 1 . . . . . 3 C H6 . 52126 2 37 . 1 . 1 3 3 C C1' C 13 89.095 0 . 1 . . . . . 3 C C1' . 52126 2 38 . 1 . 1 3 3 C C2' C 13 78.47 0 . 1 . . . . . 3 C C2' . 52126 2 39 . 1 . 1 3 3 C C3' C 13 77.243 0 . 1 . . . . . 3 C C3' . 52126 2 40 . 1 . 1 3 3 C C4' C 13 85.188 0 . 1 . . . . . 3 C C4' . 52126 2 41 . 1 . 1 3 3 C C5 C 13 98.611 0 . 1 . . . . . 3 C C5 . 52126 2 42 . 1 . 1 3 3 C C5' C 13 60.542 0.014 . 1 . . . . . 3 C C5' . 52126 2 43 . 1 . 1 3 3 C C6 C 13 142.222 0 . 1 . . . . . 3 C C6 . 52126 2 44 . 1 . 1 4 4 X H1' H 1 5.868 0 . 1 . . . . . 4 X H1' . 52126 2 45 . 1 . 1 4 4 X H2' H 1 4.401 0.001 . 1 . . . . . 4 X H2' . 52126 2 46 . 1 . 1 4 4 X H3' H 1 5.108 0 . 1 . . . . . 4 X H3' . 52126 2 47 . 1 . 1 4 4 X H4' H 1 4.305 0.001 . 1 . . . . . 4 X H4' . 52126 2 48 . 1 . 1 4 4 X H5' H 1 4.267 0 . 1 . . . . . 4 X H5' . 52126 2 49 . 1 . 1 4 4 X H5'' H 1 4.209 0.001 . 1 . . . . . 4 X H5'' . 52126 2 50 . 1 . 1 4 4 X C1' C 13 92.945 0 . 1 . . . . . 4 X C1' . 52126 2 51 . 1 . 1 4 4 X C2' C 13 75.47 0 . 1 . . . . . 4 X C2' . 52126 2 52 . 1 . 1 4 4 X C3' C 13 75.766 0 . 1 . . . . . 4 X C3' . 52126 2 53 . 1 . 1 4 4 X C4' C 13 84.092 0 . 1 . . . . . 4 X C4' . 52126 2 54 . 1 . 1 4 4 X C5' C 13 68.385 0.002 . 1 . . . . . 4 X C5' . 52126 2 55 . 1 . 1 4 4 X C9 C 13 18.298 0 . 1 . . . . . 4 X C9 . 52126 2 56 . 1 . 1 4 4 X H9 H 1 2.194 0.002 . 1 . . . . . 4 X M9 . 52126 2 57 . 1 . 1 5 5 C H1' H 1 5.786 0.002 . 1 . . . . . 5 C H1' . 52126 2 58 . 1 . 1 5 5 C H2' H 1 3.971 0.001 . 1 . . . . . 5 C H2' . 52126 2 59 . 1 . 1 5 5 C H3' H 1 4.531 0 . 1 . . . . . 5 C H3' . 52126 2 60 . 1 . 1 5 5 C H4' H 1 4.01 0.001 . 1 . . . . . 5 C H4' . 52126 2 61 . 1 . 1 5 5 C H5 H 1 5.064 0.001 . 1 . . . . . 5 C H5 . 52126 2 62 . 1 . 1 5 5 C H5' H 1 2.648 0.004 . 1 . . . . . 5 C H5' . 52126 2 63 . 1 . 1 5 5 C H5'' H 1 2.53 0.002 . 1 . . . . . 5 C H5'' . 52126 2 64 . 1 . 1 5 5 C H6 H 1 7.232 0.002 . 1 . . . . . 5 C H6 . 52126 2 65 . 1 . 1 5 5 C C1' C 13 88.737 0 . 1 . . . . . 5 C C1' . 52126 2 66 . 1 . 1 5 5 C C2' C 13 78.576 0 . 1 . . . . . 5 C C2' . 52126 2 67 . 1 . 1 5 5 C C3' C 13 77.464 0 . 1 . . . . . 5 C C3' . 52126 2 68 . 1 . 1 5 5 C C4' C 13 84.759 0 . 1 . . . . . 5 C C4' . 52126 2 69 . 1 . 1 5 5 C C5 C 13 98.754 0 . 1 . . . . . 5 C C5 . 52126 2 70 . 1 . 1 5 5 C C5' C 13 67.543 0.055 . 1 . . . . . 5 C C5' . 52126 2 71 . 1 . 1 5 5 C C6 C 13 142.006 0 . 1 . . . . . 5 C C6 . 52126 2 72 . 1 . 1 6 6 G H1' H 1 5.849 0.007 . 1 . . . . . 6 G H1' . 52126 2 73 . 1 . 1 6 6 G H2' H 1 5.176 0.001 . 1 . . . . . 6 G H2' . 52126 2 74 . 1 . 1 6 6 G H3' H 1 4.68 0.003 . 1 . . . . . 6 G H3' . 52126 2 75 . 1 . 1 6 6 G H4' H 1 4.286 0 . 1 . . . . . 6 G H4' . 52126 2 76 . 1 . 1 6 6 G H5' H 1 4.284 0.004 . 1 . . . . . 6 G H5' . 52126 2 77 . 1 . 1 6 6 G H5'' H 1 4.156 0.002 . 1 . . . . . 6 G H5'' . 52126 2 78 . 1 . 1 6 6 G H8 H 1 7.859 0.001 . 1 . . . . . 6 G H8 . 52126 2 79 . 1 . 1 6 6 G C1' C 13 93.031 0 . 1 . . . . . 6 G C1' . 52126 2 80 . 1 . 1 6 6 G C2' C 13 74.546 0 . 1 . . . . . 6 G C2' . 52126 2 81 . 1 . 1 6 6 G C3' C 13 72.99 0 . 1 . . . . . 6 G C3' . 52126 2 82 . 1 . 1 6 6 G C4' C 13 86.346 0 . 1 . . . . . 6 G C4' . 52126 2 83 . 1 . 1 6 6 G C5' C 13 69.159 0.019 . 1 . . . . . 6 G C5' . 52126 2 84 . 1 . 1 6 6 G C8 C 13 142.862 0 . 1 . . . . . 6 G C8 . 52126 2 stop_ save_